# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8421634-8c16-429d-bb39-49f48852753d/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for NaNbSe2 / P6_3/mmc (194) / materials id 7939](https://mdr.nims.go.jp/datasets/afcaf444-62d7-4dbe-a69d-fd2063974773) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.522110140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.761055080000000, 3.050236860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.941028030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.140150370000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.359849630000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640150370000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.859849630000000 ] mass: 78.960000 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.283920706693176, 0.163921697162629, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.327843392463627, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066929798805819 ] # c*unit_cell: lattice: - [ 3.522110140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.761055080000000, 3.050236860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.941028030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.140150370000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.359849630000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640150370000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.859849630000000 ] mass: 78.960000 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 8supercell: lattice: - [ 14.088440560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.044220320000000, 12.200947440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.941028030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - 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symbol: Se # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.859849630000000 ] mass: 78.960000 reduced_to: 81 - symbol: Nb # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113born_effective_charge:- # 1 (Na) - [ 0.904355740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.904355740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.970373180000000 ]- # 2 (Na) - [ 0.904355740000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.904355740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.970373180000000 ]- # 3 (Se) - [ 0.033482390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.033482390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821903430000000 ]- # 4 (Se) - [ 0.033482390000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.033482390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821903430000000 ]- # 5 (Se) - [ 0.033482390000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.033482390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821903430000000 ]- # 6 (Se) - [ 0.033482390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.033482390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821903430000000 ]- # 7 (Nb) - [ -0.971320520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.971320520000000, 0.000000000000000 ] - 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